[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C31H28N2O3S — CID 98409480

IUPAC[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESC[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C31H28N2O3S/c1-20(30(34)33-17-7-11-21-9-2-5-16-27(21)33)36-31(35)28-24-13-3-4-15-26(24)32-29-22(10-6-14-25(28)29)19-23-12-8-18-37-23/h2-5,8-9,12-13,15-16,18-20H,6-7,10-11,14,17H2,1H3/b22-19-/t20-/m1/s1
InChIKeyHSMDMQNZBMIBQY-VZFXBBDVSA-N
MW508.64 g/mol
LogP6.70
Rot. Bonds4

About [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98409480) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID98409480
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC Name[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESC[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C31H28N2O3S/c1-20(30(34)33-17-7-11-21-9-2-5-16-27(21)33)36-31(35)28-24-13-3-4-15-26(24)32-29-22(10-6-14-25(28)29)19-23-12-8-18-37-23/h2-5,8-9,12-13,15-16,18-20H,6-7,10-11,14,17H2,1H3/b22-19-/t20-/m1/s1
InChIKeyHSMDMQNZBMIBQY-VZFXBBDVSA-N
XLogP6.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4313438
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7277067
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 40786351
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26918338
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4676394
[2-(ethylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4570503
(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3429530
(2-morpholin-4-yl-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535444
[2-(4-acetylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944938
(2-oxooxolan-3-yl) 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4310835
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 129449737

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 98409480) is [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is HSMDMQNZBMIBQY-VZFXBBDVSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-20(30(34)33-17-7-11-21-9-2-5-16-27(21)33)36-31(35)28-24-13-3-4-15-26(24)32-29-22(10-6-14-25(28)29)19-23-12-8-18-37-23/h2-5,8-9,12-13,15-16,18-20H,6-7,10-11,14,17H2,1H3/b22-19-/t20-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98409480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).